element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 19:29:51 -126.283932 1.463894 BFGS: 1 19:29:55 -126.585215 0.850894 BFGS: 2 19:29:59 -126.810581 0.719140 BFGS: 3 19:30:04 -126.864581 0.640375 BFGS: 4 19:30:08 -126.937972 0.481101 BFGS: 5 19:30:12 -126.979075 0.349470 BFGS: 6 19:30:16 -127.013316 0.284653 BFGS: 7 19:30:19 -127.028570 0.190406 BFGS: 8 19:30:22 -127.034395 0.126948 BFGS: 9 19:30:25 -127.037506 0.111436 BFGS: 10 19:30:29 -127.040004 0.092337 BFGS: 11 19:30:33 -127.042336 0.089515 BFGS: 12 19:30:36 -127.043784 0.093301 BFGS: 13 19:30:40 -127.044469 0.087790 BFGS: 14 19:30:43 -127.044961 0.079937 BFGS: 15 19:30:46 -127.045539 0.070460 BFGS: 16 19:30:49 -127.046200 0.060927 BFGS: 17 19:30:52 -127.046928 0.057029 BFGS: 18 19:30:55 -127.047741 0.055258 BFGS: 19 19:30:58 -127.048550 0.044579 BFGS: 20 19:31:02 -127.049067 0.033005 BFGS: 21 19:31:06 -127.049224 0.010924 BFGS: 22 19:31:09 -127.049244 0.009994 BFGS: 23 19:31:12 -127.049248 0.009524 BFGS: 24 19:31:16 -127.049255 0.008625 BFGS: 25 19:31:19 -127.049268 0.007015 BFGS: 26 19:31:22 -127.049292 0.006990 BFGS: 27 19:31:25 -127.049316 0.005865 BFGS: 28 19:31:29 -127.049327 0.002392 BFGS: 29 19:31:32 -127.049329 0.000347 BFGS: 30 19:31:36 -127.049329 0.000035 BFGS: 31 19:31:39 -127.049329 0.000003 BFGS: 32 19:31:43 -127.049329 0.000000 BFGS: 33 19:31:46 -127.049329 0.000000 BFGS: 34 19:31:50 -127.049329 0.000000 BFGS: 35 19:31:53 -127.049329 0.000000 Minimization converged after 35 steps. Maximum force component: 3.596333395459717e-09 eV/Angstrom Maximum stress component: 5.038969239645305e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.90240320e-01 1.63977306e-01 1.09053800e-35] [8.09759680e-01 8.36022694e-01 0.00000000e+00] [8.09759680e-01 1.63977306e-01 0.00000000e+00] [1.90240320e-01 8.36022694e-01 0.00000000e+00] [6.90240320e-01 6.63977306e-01 1.17520024e-35] [3.09759680e-01 3.36022694e-01 0.00000000e+00] [3.09759680e-01 6.63977306e-01 0.00000000e+00] [6.90240320e-01 3.36022694e-01 0.00000000e+00] [2.02595632e-01 4.12987745e-01 5.00000000e-01] [7.97404368e-01 5.87012255e-01 5.00000000e-01] [7.97404368e-01 4.12987745e-01 5.00000000e-01] [2.02595632e-01 5.87012255e-01 5.00000000e-01] [7.02595632e-01 9.12987745e-01 5.00000000e-01] [2.97404368e-01 8.70122550e-02 5.00000000e-01] [2.97404368e-01 9.12987745e-01 5.00000000e-01] [7.02595632e-01 8.70122550e-02 5.00000000e-01]] cellpar = Cell([[4.1706936891403945, 6.735610931241714e-37, 0.0], [3.250396581466906e-36, 8.637668130949304, 0.0], [0.0, 0.0, 2.494763245469306]]) forces = [[ 3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [-3.71956120e-10 2.96940656e-09 3.07503311e-32] [-3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [ 3.71956120e-10 2.96940656e-09 3.07503311e-32] [ 3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [-3.71956120e-10 2.96940656e-09 3.07503311e-32] [-3.71956120e-10 -2.96940656e-09 -3.07503311e-32] [ 3.71956120e-10 2.96940656e-09 3.07503311e-32] [ 4.03370157e-10 3.59633340e-09 3.07503311e-32] [-4.03370157e-10 -3.59633340e-09 0.00000000e+00] [-4.03370157e-10 3.59633340e-09 0.00000000e+00] [ 4.03370157e-10 -3.59633340e-09 -3.07503311e-32] [ 4.03370157e-10 3.59633340e-09 3.07503311e-32] [-4.03370157e-10 -3.59633340e-09 0.00000000e+00] [-4.03370157e-10 3.59633340e-09 1.53751656e-32] [ 4.03370157e-10 -3.59633340e-09 -3.07503311e-32]] stress = [2.24467659e-10 1.37475778e-10 5.03896924e-10 0.00000000e+00 0.00000000e+00 2.18975549e-32] energy per atom = -0.6268577645475624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0